N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide

C22H31N3O4S — CID 5308565

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(2)19-9-11-20(12-10-19)25(15-21(26)24-13-7-5-6-8-14-24)30(27,28)22-17(3)23-29-18(22)4/h9-12,16H,5-8,13-15H2,1-4H3
InChIKeyNQDWRAUSHJOYPK-UHFFFAOYSA-N
MW433.57 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide (PubChem CID 5308565) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide
PubChem CID5308565
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H31N3O4S/c1-16(2)19-9-11-20(12-10-19)25(15-21(26)24-13-7-5-6-8-14-24)30(27,28)22-17(3)23-29-18(22)4/h9-12,16H,5-8,13-15H2,1-4H3
InChIKeyNQDWRAUSHJOYPK-UHFFFAOYSA-N
XLogP4.01
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide (CID 5308565) is N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide?
The InChIKey is NQDWRAUSHJOYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-16(2)19-9-11-20(12-10-19)25(15-21(26)24-13-7-5-6-8-14-24)30(27,28)22-17(3)23-29-18(22)4/h9-12,16H,5-8,13-15H2,1-4H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide has a molecular weight of 433.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethyl-N-(4-propan-2-ylphenyl)-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 5308565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).